Navigation

HEAS Data Platform · Materials Science Database

Pr3Y2Ho

Alexandria ALEX

Alex-ID: agm019869751 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3Y2Ho
Alex-ID
agm019869751
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
407.42
ų
Cell a
9.6316
Å
Cell b
9.6316
Å
Cell c
11.7837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y2Ho
Pr
6.00 · 50.0%
Y
4.00 · 33.3%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-63.7304
eV
Raw total energy
-63.7304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.2004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

PrYHo Pr PrY2

Computed at

2025-03-07 21:28:45

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019869751).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm019869751
data_agm019869751
_cell_length_a     9.63156
_cell_length_b     9.63156
_cell_length_c     11.78374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.11769
_cell_volume       407.41520
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.83439 0.16561 0.49760 1.00000
  Pr2 Pr 0.16561 0.83439 0.50240 1.00000
  Pr3 Pr 0.16561 0.83439 0.99760 1.00000
  Pr4 Pr 0.83439 0.16561 0.00240 1.00000
  Pr5 Pr 0.39024 0.60976 0.75000 1.00000
  Pr6 Pr 0.60976 0.39024 0.25000 1.00000
  Y1 Y 0.72049 0.27951 0.75000 1.00000
  Y2 Y 0.27951 0.72049 0.25000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.05584 0.94416 0.75000 1.00000
  Ho2 Ho 0.94416 0.05584 0.25000 1.00000
Get direct link